2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid

C12H21N5O6 — CID 102439183

IUPAC2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C12H21N5O6/c1-6(16-8(18)3-13)11(22)14-4-9(19)17-7(2)12(23)15-5-10(20)21/h6-7H,3-5,13H2,1-2H3,(H,14,22)(H,15,23)(H,16,18)(H,17,19)(H,20,21)/t6-,7-/m0/s1
InChIKeyJSGSRRYGTQURHW-BQBZGAKWSA-N
MW331.33 g/mol
LogP-3.73
Rot. Bonds9

About 2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid (PubChem CID 102439183) has the molecular formula C12H21N5O6 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid
PubChem CID102439183
Molecular FormulaC12H21N5O6
Molecular Weight331.33 g/mol
Exact Mass331.15
IUPAC Name2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C12H21N5O6/c1-6(16-8(18)3-13)11(22)14-4-9(19)17-7(2)12(23)15-5-10(20)21/h6-7H,3-5,13H2,1-2H3,(H,14,22)(H,15,23)(H,16,18)(H,17,19)(H,20,21)/t6-,7-/m0/s1
InChIKeyJSGSRRYGTQURHW-BQBZGAKWSA-N
XLogP-3.73
TPSA179.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.33
LogP ≤ 5-3.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid (CID 102439183) is 2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid is C[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid?
The InChIKey is JSGSRRYGTQURHW-BQBZGAKWSA-N. The full InChI is InChI=1S/C12H21N5O6/c1-6(16-8(18)3-13)11(22)14-4-9(19)17-7(2)12(23)15-5-10(20)21/h6-7H,3-5,13H2,1-2H3,(H,14,22)(H,15,23)(H,16,18)(H,17,19)(H,20,21)/t6-,7-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid?
2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid has a molecular weight of 331.33 g/mol, XLogP of -3.73, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 102439183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).